Materials Data on YAl7Cu5 by Materials Project

Abstract

YCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Y–Cu bond distances ranging from 3.20–3.36 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.20 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.51–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one Y, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and four Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and three Al atoms.